Center for Molecular Spectroscopy and Dynamics

2017 119th KCS Meeting

Vibrational solvatochromism is the process of the changes in the vibrational absorption spectrum due to molecular surrounding changes. To study the environment of a molecule, we often use properly chosen chromophores. I will discuss carbonyl IR probe among chromophores. The first consideration in carbonyl IR probe is AmideⅠmode which occurs naturally in proteins and it means the vibrations of the peptide group.

Therefore, I want to deal with a system consisting of water and N-Methylacetamide (NMA) which has peptide group. As a result, I obtained frequency shifts using the SolEFP method. In addition, ion (Na⁺) and NMA systems will be discussed and compared with the previous (water & NMA) system.